2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

C29H36N2O5S2 — CID 43896698

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43896698) has the molecular formula C29H36N2O5S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
• PubChem CID: 43896698
• Molecular Formula: C29H36N2O5S2
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2cc(C)cc(C)c2)cc1OC
• InChI: InChI=1S/C29H36N2O5S2/c1-21-8-6-9-24(15-21)20-37-13-7-12-30-29(32)19-31(25-16-22(2)14-23(3)17-25)38(33,34)26-10-11-27(35-4)28(18-26)36-5/h6,8-11,14-18H,7,12-13,19-20H2,1-5H3,(H,30,32)
• InChIKey: FGAYBTIPJXYECW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 43896698) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(C)c2)c2cc(C)cc(C)c2)cc1OC.

What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

The InChIKey is FGAYBTIPJXYECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5S2/c1-21-8-6-9-24(15-21)20-37-13-7-12-30-29(32)19-31(25-16-22(2)14-23(3)17-25)38(33,34)26-10-11-27(35-4)28(18-26)36-5/h6,8-11,14-18H,7,12-13,19-20H2,1-5H3,(H,30,32).

What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?

2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 556.75 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43896698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).